Growth pathway of pt clusters on α-Al2O3(0001) surface

被引：39

作者：

Zhou, Chenggang

Wu, Jinping

Kumar, T. J. Dhilip

Balakrishnan, Naduvalath ^{[1
]}

Forrey, Robert C.

Cheng, Hansong

机构：

[1] Univ Nevada, Dept Chem, Las Vegas, NV 89154 USA

[2] China Univ Geosci, Inst Theoret Chem & Computat Mat Sci, Wuhan 430074, Peoples R China

[3] Penn State Univ, Dept Phys, Reading, PA 19610 USA

[4] Air Prod & Chem Inc, Allentown, PA 18195 USA

来源：

JOURNAL OF PHYSICAL CHEMISTRY C | 2007年 / 111卷 / 37期

关键词：

D O I：

10.1021/jp073131w

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We report first-principles density functional theory calculations of the interaction between platinum subnanoclusters and the alpha-Al2O3(0001) surface. Energetically the most favorable adsorption sites were identified and substantial structural relaxation upon adsorption was observed. The optimized adsorption structures and the calculated average adsorption and adhesion energies were found to be size dependent. Results show that the clusters can be stably anchored on the surface with the driving force arising from the charge transfer from Pt atoms to O atoms of the substrate. Calculations of Pt atom agglomeration vs wetting suggest that metal clustering is strongly preferred.

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页码：13786 / 13793

页数：8

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